8-methoxy-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 353250
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C19H19N3O4S/c1-24-15-6-2-4-12-8-13(11-25-18(12)15)19(23)20-10-16-21-17(26-22-16)9-14-5-3-7-27-14/h2-7,13H,8-11H2,1H3,(H,20,23)
• InChIKey: PNAFOFIWKHMPQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.382009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8273385
• LogD (pH = 7.4): 2.8273344
• Log P: 2.8273387
• 摩尔折射率: 100.4917 cm^3
• 极化性: 38.00144 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.63
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6